4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H19N3O5 — CID 2647416

IUPAC4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIInChI=1S/C19H19N3O5/c1-4-25-18(23)15-11(2)16(20-12(15)3)19(24)26-10-14-21-22-17(27-14)13-8-6-5-7-9-13/h5-9,20H,4,10H2,1-3H3
InChIKeyIGXPXSGNWZZBFT-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.22
Rot. Bonds6

About 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2647416) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2647416
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIInChI=1S/C19H19N3O5/c1-4-25-18(23)15-11(2)16(20-12(15)3)19(24)26-10-14-21-22-17(27-14)13-8-6-5-7-9-13/h5-9,20H,4,10H2,1-3H3
InChIKeyIGXPXSGNWZZBFT-UHFFFAOYSA-N
XLogP3.22
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
2-O-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508525
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
5-acetyl-N,2,4-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrrole-3-carboxamide
CID 77080553
2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8956381
2-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8956378
2-O-ethyl 4-O-(imidazo[1,2-a]pyridin-2-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7173028
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2647416) is 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IGXPXSGNWZZBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-4-25-18(23)15-11(2)16(20-12(15)3)19(24)26-10-14-21-22-17(27-14)13-8-6-5-7-9-13/h5-9,20H,4,10H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2647416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).